3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine

C10H18N4S — CID 66445071

IUPAC3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
SMILESCC(C)c1n[nH]c(CC2CSCCN2)n1
InChIInChI=1S/C10H18N4S/c1-7(2)10-12-9(13-14-10)5-8-6-15-4-3-11-8/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyLSEHGXZULWFEIC-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.18
Rot. Bonds3

About 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine

3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine (PubChem CID 66445071) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
PubChem CID66445071
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
SMILESCC(C)c1n[nH]c(CC2CSCCN2)n1
InChIInChI=1S/C10H18N4S/c1-7(2)10-12-9(13-14-10)5-8-6-15-4-3-11-8/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyLSEHGXZULWFEIC-UHFFFAOYSA-N
XLogP1.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The IUPAC name of 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine (CID 66445071) is 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine.
What is the SMILES notation for 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The canonical SMILES for 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine is CC(C)c1n[nH]c(CC2CSCCN2)n1.
What is the InChIKey of 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The InChIKey is LSEHGXZULWFEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-7(2)10-12-9(13-14-10)5-8-6-15-4-3-11-8/h7-8,11H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine has a molecular weight of 226.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine is sourced from PubChem (CID 66445071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).